GENERAL INFO

Title: 000284980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1417.53538457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7964 0.8177 1.2123 1.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1003 -85.8393 -93.9167 -5.8116 5.8932 -1.9725

JOB |

Energies

Energy Value Units
SCF Done: -1417.53539595 Eh
Zero-point correction 0.146931 Eh
Thermal correction to Energy 0.160511 Eh
Thermal correction to Enthalpy 0.161455 Eh
Thermal correction to Gibbs Free Energy 0.105572 Eh
Sum of electronic and zero-point Energies -1417.388465 Eh
Sum of electronic and thermal Energies -1417.374885 Eh
Sum of electronic and thermal Enthalpies -1417.373941 Eh
Sum of electronic and thermal Free Energies -1417.429824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 1.1528 1.2015 1.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9518 -79.0001 -94.0734 -1.8535 2.8957 -5.6329

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